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MnBe(GaIr2)2

Alexandria ALEX

Alex-ID: agm044369348 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
MnBe(GaIr2)2
Alex-ID
agm044369348
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
107.39
ų
Cell a
7.3086
Å
Cell b
7.3086
Å
Cell c
7.3086
Å
α angle
33.76
°
β angle
33.76
°
γ angle
33.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnBe(GaIr2)2
Mn
1.00 · 12.5%
Be
1.00 · 12.5%
Ga
2.00 · 25.0%
Ir
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0181
eV/atom
Formation energy
-0.4055
eV/atom
Corrected total energy
-57.6424
eV
Raw total energy
-57.6424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
2.9374
Total magnetisation
3.8596
μB

Additional Information

Prototype ID

ABC2D4_450_spg12

Decomposition

MnBe3Ir4 Mn3GaIr4 BeGa2Ir3

Computed at

2025-03-10 15:25:38

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044369348).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm044369348
data_agm044369348
_cell_length_a     7.30858
_cell_length_b     7.30858
_cell_length_c     7.30858
_cell_angle_alpha  33.75514
_cell_angle_beta   33.75514
_cell_angle_gamma  33.75514
_cell_volume       107.39351
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.25086 0.25086 0.25086 1.00000
  Ga2 Ga 0.74914 0.74914 0.74914 1.00000
  Ir1 Ir 0.62074 0.62074 0.62074 1.00000
  Ir2 Ir 0.12716 0.12716 0.12716 1.00000
  Ir3 Ir 0.87284 0.87284 0.87284 1.00000
  Ir4 Ir 0.37926 0.37926 0.37926 1.00000
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